diethyl 3-methyl-5-[(4-propoxybenzoyl)amino]thiophene-2,4-dicarboxylate

C21H25NO6S — CID 23829170

IUPACdiethyl 3-methyl-5-[(4-propoxybenzoyl)amino]thiophene-2,4-dicarboxylate
SMILESCCCOc1ccc(C(=O)Nc2sc(C(=O)OCC)c(C)c2C(=O)OCC)cc1
InChIInChI=1S/C21H25NO6S/c1-5-12-28-15-10-8-14(9-11-15)18(23)22-19-16(20(24)26-6-2)13(4)17(29-19)21(25)27-7-3/h8-11H,5-7,12H2,1-4H3,(H,22,23)
InChIKeyRVCQSSOXLNIEDK-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.45
Rot. Bonds9

About diethyl 3-methyl-5-[(4-propoxybenzoyl)amino]thiophene-2,4-dicarboxylate

diethyl 3-methyl-5-[(4-propoxybenzoyl)amino]thiophene-2,4-dicarboxylate (PubChem CID 23829170) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is diethyl 3-methyl-5-[(4-propoxybenzoyl)amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methyl-5-[(4-propoxybenzoyl)amino]thiophene-2,4-dicarboxylate
PubChem CID23829170
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Namediethyl 3-methyl-5-[(4-propoxybenzoyl)amino]thiophene-2,4-dicarboxylate
SMILESCCCOc1ccc(C(=O)Nc2sc(C(=O)OCC)c(C)c2C(=O)OCC)cc1
InChIInChI=1S/C21H25NO6S/c1-5-12-28-15-10-8-14(9-11-15)18(23)22-19-16(20(24)26-6-2)13(4)17(29-19)21(25)27-7-3/h8-11H,5-7,12H2,1-4H3,(H,22,23)
InChIKeyRVCQSSOXLNIEDK-UHFFFAOYSA-N
XLogP4.45
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

diethyl 5-[(4-hexoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19170779
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
diethyl 3-methyl-5-(pyridine-4-carbonylamino)thiophene-2,4-dicarboxylate
CID 1112428
dipropan-2-yl 5-[(4-ethoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 5166720
diethyl 5-[(3,4-difluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1227156
diethyl 5-[4-(4-tert-butylphenoxy)butanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 2790648
ethyl 2-[(4-bromobenzoyl)amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 1221975
diethyl 3-methyl-5-(3-phenoxypropanoylamino)thiophene-2,4-dicarboxylate
CID 1050664
ethyl 4-(ethoxycarbonylcarbamoyl)-3-methyl-5-[(4-methylbenzoyl)amino]thiophene-2-carboxylate
CID 7521374
ethyl 2-[(4-chlorobenzoyl)amino]-5-[(4-chlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17061630
dimethyl 5-[(3-amino-4-propoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 110502856

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methyl-5-[(4-propoxybenzoyl)amino]thiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 3-methyl-5-[(4-propoxybenzoyl)amino]thiophene-2,4-dicarboxylate (CID 23829170) is diethyl 3-methyl-5-[(4-propoxybenzoyl)amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 3-methyl-5-[(4-propoxybenzoyl)amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 3-methyl-5-[(4-propoxybenzoyl)amino]thiophene-2,4-dicarboxylate is CCCOc1ccc(C(=O)Nc2sc(C(=O)OCC)c(C)c2C(=O)OCC)cc1.
What is the InChIKey of diethyl 3-methyl-5-[(4-propoxybenzoyl)amino]thiophene-2,4-dicarboxylate?
The InChIKey is RVCQSSOXLNIEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-5-12-28-15-10-8-14(9-11-15)18(23)22-19-16(20(24)26-6-2)13(4)17(29-19)21(25)27-7-3/h8-11H,5-7,12H2,1-4H3,(H,22,23).
What are the key properties of diethyl 3-methyl-5-[(4-propoxybenzoyl)amino]thiophene-2,4-dicarboxylate?
diethyl 3-methyl-5-[(4-propoxybenzoyl)amino]thiophene-2,4-dicarboxylate has a molecular weight of 419.50 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methyl-5-[(4-propoxybenzoyl)amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 23829170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).